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Prakashan Korambath
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Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
27272006
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package
J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ...
Journal of Computational Chemistry 21 (16), 1532-1548, 2000
6642000
Smart manufacturing
J Davis, T Edgar, R Graybill, P Korambath, B Schott, D Swink, J Wang, ...
Annual review of chemical and biomolecular engineering 6, 141-160, 2015
1592015
Phys. Chem. Chem. Phys.
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
892006
Advances in methods and algorithms in a modern quantum chemistry program package
JM Herbert, C Yeh Lin, T Van Voorhis, S Hung Chien, A Sodt, RP Steele, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
882006
(Hyper) polarizabilities of GaN, GaP, and GaAs Clusters: An Ab Initio Time-Dependent Hartree− Fock Study
PP Korambath, SP Karna
The Journal of Physical Chemistry A 104 (20), 4801-4804, 2000
812000
Workflow as a service in the cloud: architecture and scheduling algorithms
J Wang, P Korambath, I Altintas, J Davis, D Crawl
Procedia computer science 29, 546-556, 2014
732014
Enhanced method for determining rovibrational eigenstates of van der Waals molecules
PP Korambath, XT Wu, EF Hayes
The Journal of Physical Chemistry 100 (15), 6116-6124, 1996
511996
Deploying kepler workflows as services on a cloud infrastructure for smart manufacturing
P Korambath, J Wang, A Kumar, L Hochstein, B Schott, R Graybill, ...
Procedia Computer Science 29, 2254-2259, 2014
502014
Q-Chem, version 3.0. Q-chem
Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Inc.: Pittsburgh, PA, 2007
452007
Q-Chem, version 3.0
Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Q-Chem, Inc. Pittsburgh, PA, 2006
422006
Empirical potential energy surface for ArSH/D and KrSH/D
PP Korambath, XT Wu, EF Hayes, CC Carter, TA Miller
The Journal of chemical physics 107 (9), 3460-3470, 1997
401997
Advances in quantum chemical methods and algorithms in the Q-Chem 3.0 program package
Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Phys. Chem. Chem. Phys 8, 3172-3191, 2006
332006
A smart manufacturing use case: Furnace temperature balancing in steam methane reforming process via kepler workflows
P Korambath, J Wang, A Kumar, J Davis, R Graybill, B Schott, M Baldea
Procedia Computer Science 80, 680-689, 2016
322016
The effect of near-interface network strain on proton trapping in SiO/sub 2
K Vanheusden, PP Korambath, HA Kurtz, SP Karna, DM Fleetwood, ...
IEEE Transactions on Nuclear Science 46 (6), 1562-1567, 1999
271999
High resolution electronic spectroscopy of Kr⋅ OH/D and an empirical potential energy surface
CC Carter, TA Miller, HS Lee, PP Korambath, AB McCoy, EF Hayes
The Journal of chemical physics 110 (3), 1508-1520, 1999
221999
Parallelization of analytical Hartree—Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree—Fock equations
PP Korambath, J Kong, TR Furlani, M Head-Gordon
Molecular Physics 100 (11), 1755-1761, 2002
212002
A physical and virtual compute cluster resource load balancing approach to data-parallel scientific workflow scheduling
J Wang, P Korambath, I Altintas
2011 IEEE World Congress on Services, 212-215, 2011
132011
Theoretical enzyme design using the Kepler scientific workflows on the Grid
J Wang, P Korambath, S Kim, S Johnson, K Jin, D Crawl, I Altintas, ...
Procedia Computer Science 1 (1), 1175-1184, 2010
132010
Infrared spectra, photochemistry, and ab initio calculations of matrix isolated methanethiol/sulfur dioxide complex
S Li, H Kurtz, P Korambath, YS Li
Journal of Molecular Structure 550, 235-244, 2000
122000
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